data_M5F
# 
_chem_comp.id                                    M5F 
_chem_comp.name                                  "1-[(2S)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-18 
_chem_comp.pdbx_modified_date                    2015-07-24 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        202.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M5F 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4U2K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
M5F F5  F1  F 0 1 N N N 15.349 36.147 -14.263 -2.936 -2.021 -0.135 F5  M5F 1  
M5F C5  C1  C 0 1 N N N 14.965 35.524 -13.101 -2.112 -0.962 0.025  C5  M5F 2  
M5F C6  C2  C 0 1 N N N 15.710 35.624 -11.888 -0.846 -1.139 0.459  C6  M5F 3  
M5F N1  N1  N 0 1 N N N 15.224 34.962 -10.791 -0.024 -0.052 0.615  N1  M5F 4  
M5F CAB C3  C 0 1 N N N 15.961 34.983 -9.517  1.350  -0.243 1.086  CAB M5F 5  
M5F CAM C4  C 0 1 N N S 16.559 33.620 -9.172  2.276  -0.452 -0.115 CAM M5F 6  
M5F CAL C5  C 0 1 N N N 16.883 33.612 -7.677  3.726  -0.527 0.367  CAL M5F 7  
M5F NAJ N2  N 0 1 N N N 16.545 32.394 -6.917  4.623  -0.607 -0.794 NAJ M5F 8  
M5F NAA N3  N 0 1 N N N 17.682 33.249 -9.958  2.127  0.672  -1.049 NAA M5F 9  
M5F C2  C6  C 0 1 N N N 14.021 34.191 -10.833 -0.468 1.187  0.340  C2  M5F 10 
M5F O2  O1  O 0 1 N N N 13.597 33.590 -9.823  0.278  2.137  0.485  O2  M5F 11 
M5F N3  N4  N 0 1 N N N 13.321 34.116 -11.997 -1.725 1.392  -0.095 N3  M5F 12 
M5F C4  C7  C 0 1 N N N 13.746 34.749 -13.127 -2.564 0.350  -0.266 C4  M5F 13 
M5F O4  O2  O 0 1 N N N 13.046 34.659 -14.247 -3.700 0.535  -0.664 O4  M5F 14 
M5F H1  H1  H 0 1 N N N 16.622 36.200 -11.836 -0.482 -2.131 0.683  H1  M5F 15 
M5F H2  H2  H 0 1 N N N 16.776 35.718 -9.591  1.670  0.638  1.642  H2  M5F 16 
M5F H3  H3  H 0 1 N N N 15.271 35.280 -8.714  1.394  -1.118 1.735  H3  M5F 17 
M5F H4  H4  H 0 1 N N N 15.767 32.874 -9.331  2.012  -1.382 -0.620 H4  M5F 18 
M5F H5  H5  H 0 1 N N N 17.966 33.776 -7.573  3.963  0.364  0.948  H5  M5F 19 
M5F H6  H6  H 0 1 N N N 16.339 34.450 -7.217  3.857  -1.412 0.989  H6  M5F 20 
M5F H7  H7  H 0 1 N N N 16.805 32.515 -5.959  5.588  -0.658 -0.502 H7  M5F 21 
M5F H8  H8  H 0 1 N N N 15.561 32.226 -6.977  4.383  -1.390 -1.383 H8  M5F 22 
M5F H10 H10 H 0 1 N N N 18.009 32.349 -9.669  1.194  0.704  -1.431 H10 M5F 23 
M5F H11 H11 H 0 1 N N N 17.417 33.213 -10.922 2.366  1.545  -0.604 H11 M5F 24 
M5F H13 H13 H 0 1 N N N 12.475 33.584 -12.024 -2.029 2.293  -0.289 H13 M5F 25 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
M5F F5  C5  SING N N 1  
M5F O4  C4  DOUB N N 2  
M5F C4  C5  SING N N 3  
M5F C4  N3  SING N N 4  
M5F C5  C6  DOUB N N 5  
M5F N3  C2  SING N N 6  
M5F C6  N1  SING N N 7  
M5F C2  N1  SING N N 8  
M5F C2  O2  DOUB N N 9  
M5F N1  CAB SING N N 10 
M5F NAA CAM SING N N 11 
M5F CAB CAM SING N N 12 
M5F CAM CAL SING N N 13 
M5F CAL NAJ SING N N 14 
M5F C6  H1  SING N N 15 
M5F CAB H2  SING N N 16 
M5F CAB H3  SING N N 17 
M5F CAM H4  SING N N 18 
M5F CAL H5  SING N N 19 
M5F CAL H6  SING N N 20 
M5F NAJ H7  SING N N 21 
M5F NAJ H8  SING N N 22 
M5F NAA H10 SING N N 23 
M5F NAA H11 SING N N 24 
M5F N3  H13 SING N N 25 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
M5F SMILES           ACDLabs              12.01 "FC1=CN(C(=O)NC1=O)CC(N)CN"                                                                       
M5F InChI            InChI                1.03  "InChI=1S/C7H11FN4O2/c8-5-3-12(2-4(10)1-9)7(14)11-6(5)13/h3-4H,1-2,9-10H2,(H,11,13,14)/t4-/m0/s1" 
M5F InChIKey         InChI                1.03  ZBKWVMMCABYTAU-BYPYZUCNSA-N                                                                       
M5F SMILES_CANONICAL CACTVS               3.385 "NC[C@H](N)CN1C=C(F)C(=O)NC1=O"                                                                   
M5F SMILES           CACTVS               3.385 "NC[CH](N)CN1C=C(F)C(=O)NC1=O"                                                                    
M5F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1=C(C(=O)NC(=O)N1C[C@H](CN)N)F"                                                                 
M5F SMILES           "OpenEye OEToolkits" 1.9.2 "C1=C(C(=O)NC(=O)N1CC(CN)N)F"                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
M5F "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(2S)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione"  
M5F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[(2S)-2,3-bis(azanyl)propyl]-5-fluoranyl-pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M5F "Create component"  2014-07-18 EBI  
M5F "Modify descriptor" 2014-09-05 RCSB 
M5F "Initial release"   2015-07-29 RCSB 
# 
